bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate

C35H68O4 — CID 87116950

IUPACbis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCCCCC(CC(=O)OCCCCCC(C)C)C(C)C
InChIInChI=1S/C35H68O4/c1-30(2)23-17-15-21-27-38-34(36)26-20-14-12-10-8-7-9-11-13-19-25-33(32(5)6)29-35(37)39-28-22-16-18-24-31(3)4/h30-33H,7-29H2,1-6H3
InChIKeyKXECFZCTLICSSV-UHFFFAOYSA-N
MW552.93 g/mol
LogP10.85
Rot. Bonds28

About bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate

bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate (PubChem CID 87116950) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
PubChem CID87116950
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Namebis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCCCCC(CC(=O)OCCCCCC(C)C)C(C)C
InChIInChI=1S/C35H68O4/c1-30(2)23-17-15-21-27-38-34(36)26-20-14-12-10-8-7-9-11-13-19-25-33(32(5)6)29-35(37)39-28-22-16-18-24-31(3)4/h30-33H,7-29H2,1-6H3
InChIKeyKXECFZCTLICSSV-UHFFFAOYSA-N
XLogP10.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(5-methylhexyl) 3-propan-2-ylicosanedioate
CID 87117200
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
CID 87116847
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate?
The IUPAC name of bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate (CID 87116950) is bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate.
What is the SMILES notation for bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate?
The canonical SMILES for bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate is CC(C)CCCCCOC(=O)CCCCCCCCCCCCC(CC(=O)OCCCCCC(C)C)C(C)C.
What is the InChIKey of bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate?
The InChIKey is KXECFZCTLICSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-30(2)23-17-15-21-27-38-34(36)26-20-14-12-10-8-7-9-11-13-19-25-33(32(5)6)29-35(37)39-28-22-16-18-24-31(3)4/h30-33H,7-29H2,1-6H3.
What are the key properties of bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate?
bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate has a molecular weight of 552.93 g/mol, XLogP of 10.85, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate is sourced from PubChem (CID 87116950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).